Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Luis Basurto"'
Publikováno v:
Cancer Medicine, Vol 12, Iss 15, Pp 16548-16557 (2023)
Abstract Background Efforts to prevent the spread of the coronavirus led to dramatic reductions in nonemergency medical care services during the first several months of the COVID‐19 pandemic. Delayed or missed screenings can lead to more advanced s
Externí odkaz:
https://doaj.org/article/dd92089ea42b4a83833ba058512123ad
Despite the success of density functional approximations (DFAs) in describing the electronic properties of many-electron systems, the most widely used approximations suffer from self-interaction errors (SIE) that limit their predictive power. Here we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a42a433fda45d9add5ec6740fe1a4e04
http://arxiv.org/abs/1909.13175
http://arxiv.org/abs/1909.13175
Publikováno v:
Chemical Physics. :1-8
We report an electronic structure study of a multichromophoric molecular complex containing two of each borondipyrromethane dye, Zn-tetraphenyl-porphyrin, bisphenyl anthracene and a fullerene. The snowflake shaped molecule behaves like an antenna cap
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8e7620b6baf6825f102824af68061845
https://doi.org/10.1016/j.chemphys.2016.02.001
https://doi.org/10.1016/j.chemphys.2016.02.001
Publikováno v:
The Journal of chemical physics. 144(16)
We have applied a recently developed method to incorporate the self-interaction correction through Fermi orbitals to Mg-porphyrin, C60, and pentacene molecules. The Fermi-Lowdin orbitals are localized and unitarily invariant to the Kohn-Sham orbitals
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d5ea55692ae5363079c089e387bb2336
https://pubmed.ncbi.nlm.nih.gov/27131541
https://pubmed.ncbi.nlm.nih.gov/27131541
Publikováno v:
The Journal of chemical physics. 144(14)
We study the electronic structure of C60 fullerenes functionalized with a thiophene-diketo-pyrrolopyrrole-thiophene based chromophore using density functional theory combined with large polarized basis sets. As the attached chromophore has electron d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b08a7205eb6906a368e001020bb06085
https://pubmed.ncbi.nlm.nih.gov/27083718
https://pubmed.ncbi.nlm.nih.gov/27083718
Publikováno v:
The Journal of chemical physics. 143(8)
We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ebd4f6ba7af0f6f8ffa0b2d9e7fa1d0
https://pubmed.ncbi.nlm.nih.gov/26328842
https://pubmed.ncbi.nlm.nih.gov/26328842
Publikováno v:
Physical chemistry chemical physics : PCCP. 17(8)
Endohedral fullerenes offer the possibility of tuning their properties through a choice of the endohedral unit. The Sc3N@C80 fullerene is the most abundant fullerene after C60 and C70. Recently, Sc3N@C80 has been tested for light harvesting propertie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43e841f5f2eb069223210a3ce31b0455
https://pubmed.ncbi.nlm.nih.gov/25631359
https://pubmed.ncbi.nlm.nih.gov/25631359
Publikováno v:
The Journal of chemical physics. 140(20)
We present a detailed study of charge transfer (CT) excited states for a large number of configurations in a light-harvesting Carotenoid-diaryl-Porphyrin-C60 (CPC60) molecular triad. The chain-like molecular triad undergoes photoinduced charge transf
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::37ab9effd492a6828554fc223c937572
https://pubmed.ncbi.nlm.nih.gov/24880282
https://pubmed.ncbi.nlm.nih.gov/24880282